(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-phenylprop-2-enamide

C24H18ClIN2O3 — CID 98098523

About (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-phenylprop-2-enamide

(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-phenylprop-2-enamide (PubChem CID 98098523) has the molecular formula C24H18ClIN2O3 and a molecular weight of 544.78 g/mol. Its IUPAC name is (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-phenylprop-2-enamide
• PubChem CID: 98098523
• Molecular Formula: C24H18ClIN2O3
• Molecular Weight: 544.78 g/mol
• Exact Mass: 544.01
• IUPAC Name: (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-phenylprop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)cc(I)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C24H18ClIN2O3/c1-30-22-13-17(11-18(14-27)24(29)28-20-5-3-2-4-6-20)12-21(26)23(22)31-15-16-7-9-19(25)10-8-16/h2-13H,15H2,1H3,(H,28,29)/b18-11-
• InChIKey: FJUAGFXRTQDRKN-WQRHYEAKSA-N
• XLogP: 6.08
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.78
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-phenylprop-2-enamide?

The IUPAC name of (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-phenylprop-2-enamide (CID 98098523) is (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-phenylprop-2-enamide.

What is the SMILES notation for (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-phenylprop-2-enamide?

The canonical SMILES for (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-phenylprop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)cc(I)c1OCc1ccc(Cl)cc1.

What is the InChIKey of (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-phenylprop-2-enamide?

The InChIKey is FJUAGFXRTQDRKN-WQRHYEAKSA-N. The full InChI is InChI=1S/C24H18ClIN2O3/c1-30-22-13-17(11-18(14-27)24(29)28-20-5-3-2-4-6-20)12-21(26)23(22)31-15-16-7-9-19(25)10-8-16/h2-13H,15H2,1H3,(H,28,29)/b18-11-.

What are the key properties of (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-phenylprop-2-enamide?

(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-phenylprop-2-enamide has a molecular weight of 544.78 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-phenylprop-2-enamide is sourced from PubChem (CID 98098523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).